GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-06-c2-h2o/3g-ptbu2cy-06-c2-h2o-opt 3g-ptbu2cy-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4709
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1807.50438651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 4.9481 -1.6988 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5194 -214.5571 -218.5982 4.2233 0.1470 5.7185

JOB |

Energies

Energy Value Units
SCF Done: -1807.50439075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 4.9599 -1.7023 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3916 -214.7133 -218.5153 4.2543 0.2760 5.6447

JOB |

Energies

Energy Value Units
SCF Done: -1807.50439075 Eh
Zero-point correction 0.618189 Eh
Thermal correction to Energy 0.656723 Eh
Thermal correction to Enthalpy 0.657667 Eh
Thermal correction to Gibbs Free Energy 0.550197 Eh
Sum of electronic and zero-point Energies -1806.886202 Eh
Sum of electronic and thermal Energies -1806.847668 Eh
Sum of electronic and thermal Enthalpies -1806.846723 Eh
Sum of electronic and thermal Free Energies -1806.954194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 4.9599 -1.7023 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3916 -214.7134 -218.5154 4.2542 0.2759 5.6447

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